[1-[(2R,3S,4R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

C18H28ClN4O7P — CID 90395459

IUPAC[1-[(2R,3S,4R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
SMILESCCC(C)(C[C@H]1OC(n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(C)(O)CC
InChIInChI=1S/C18H28ClN4O7P/c1-5-17(3,30-31(27,28)18(4,26)6-2)7-10-12(24)13(25)16(29-10)23-9-22-11-14(19)20-8-21-15(11)23/h8-10,12-13,16,24-26H,5-7H2,1-4H3,(H,27,28)/t10-,12-,13-,16?,17?,18?/m1/s1
InChIKeyHIZWGJHVAMCNKT-LRDQGSIISA-N
MW478.87 g/mol
LogP1.98
Rot. Bonds8

About [1-[(2R,3S,4R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

[1-[(2R,3S,4R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (PubChem CID 90395459) has the molecular formula C18H28ClN4O7P and a molecular weight of 478.87 g/mol. Its IUPAC name is [1-[(2R,3S,4R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid.

Molecular Properties

Compound Name[1-[(2R,3S,4R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
PubChem CID90395459
Molecular FormulaC18H28ClN4O7P
Molecular Weight478.87 g/mol
Exact Mass478.14
IUPAC Name[1-[(2R,3S,4R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
SMILESCCC(C)(C[C@H]1OC(n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(C)(O)CC
InChIInChI=1S/C18H28ClN4O7P/c1-5-17(3,30-31(27,28)18(4,26)6-2)7-10-12(24)13(25)16(29-10)23-9-22-11-14(19)20-8-21-15(11)23/h8-10,12-13,16,24-26H,5-7H2,1-4H3,(H,27,28)/t10-,12-,13-,16?,17?,18?/m1/s1
InChIKeyHIZWGJHVAMCNKT-LRDQGSIISA-N
XLogP1.98
TPSA160.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.87
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[1-[(2R,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
CID 122592767
[1-[5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid
CID 123417421
[1-[(2R,3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-[(2R)-2-hydroxybutan-2-yl]phosphinic acid
CID 122531943
[1-[5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid
CID 123177221
[1-[(3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 129214470
disodium;[5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 22556887
3-[[(3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxypropan-2-yl)phosphinic acid
CID 129144611
[1-[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid
CID 122592772
(2R,3R,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918
3-[[(3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 146606599
[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-[(2R)-2-hydroxybutan-2-yl]phosphinic acid
CID 90382597
3-[[(1S,3R,4R,5R)-6-(6-chloropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid
CID 154977231

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,3S,4R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
The IUPAC name of [1-[(2R,3S,4R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (CID 90395459) is [1-[(2R,3S,4R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid.
What is the SMILES notation for [1-[(2R,3S,4R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
The canonical SMILES for [1-[(2R,3S,4R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is CCC(C)(C[C@H]1OC(n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(C)(O)CC.
What is the InChIKey of [1-[(2R,3S,4R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
The InChIKey is HIZWGJHVAMCNKT-LRDQGSIISA-N. The full InChI is InChI=1S/C18H28ClN4O7P/c1-5-17(3,30-31(27,28)18(4,26)6-2)7-10-12(24)13(25)16(29-10)23-9-22-11-14(19)20-8-21-15(11)23/h8-10,12-13,16,24-26H,5-7H2,1-4H3,(H,27,28)/t10-,12-,13-,16?,17?,18?/m1/s1.
What are the key properties of [1-[(2R,3S,4R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
[1-[(2R,3S,4R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid has a molecular weight of 478.87 g/mol, XLogP of 1.98, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,3S,4R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is sourced from PubChem (CID 90395459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).